
 CHEMBL1171483

 64 66  0  0  0  0  0  0  0  0999 V2000
    4.6369   -0.3668    7.1771 C   0  0  0  0  0
    5.8820   -0.1990    6.3975 N   0  0  0  0  0
    6.1701   -1.4506    5.6754 C   0  0  0  0  0
    5.7838    0.9722    5.4825 C   0  0  0  0  0
    7.0626    1.2170    4.6221 C   0  0  0  0  0
    6.9212    2.3772    3.7432 N   0  0  0  0  0
    7.9170    2.7802    2.8878 C   0  0  0  0  0
    8.9743    2.1585    2.8568 O   0  0  0  0  0
    7.7416    3.9745    1.9741 C   0  0  0  0  0
    6.5602    4.7198    1.9287 C   0  0  0  0  0
    6.4509    5.8296    1.0749 C   0  0  0  0  0
    7.5408    6.2347    0.2781 C   0  0  0  0  0
    8.7545    5.4971    0.3081 C   0  0  0  0  0
    8.7957    4.3661    1.1541 C   0  0  0  0  0
    9.9638    5.8733   -0.5559 C   0  0  0  0  0
   10.1738    7.2181   -0.9440 C   0  0  0  0  0
   11.2477    7.5602   -1.8155 C   0  0  0  0  0
   12.0620    6.5699   -2.2656 N   0  0  0  0  0
   11.9373    5.2665   -1.9038 C   0  0  0  0  0
   10.9028    4.8955   -1.0292 C   0  0  0  0  0
   10.8323    3.5045   -0.6646 C   0  0  0  0  0
   10.7551    2.3922   -0.3531 N   0  0  0  0  0
   12.8572    4.2695   -2.4106 N   0  0  0  0  0
   13.8877    4.5488   -3.2571 C   0  0  0  0  0
   14.0845    5.6906   -3.6375 O   0  0  0  0  0
   14.8189    3.4843   -3.7077 C   0  0  0  0  0
   16.1374    3.6963   -4.0508 C   0  0  0  0  0
   16.6379    2.4737   -4.4304 C   0  0  0  0  0
   15.5944    1.5785   -4.3149 C   0  0  0  0  0
   14.5260    2.2083   -3.8608 O   0  0  0  0  0
   11.4828    8.9683   -2.3058 C   0  0  0  0  0
   12.5048    9.2832   -3.2555 C   0  0  0  0  0
   12.6459   10.6032   -3.7212 C   0  0  0  0  0
   11.8029   11.6108   -3.2573 C   0  0  0  0  0
   10.8224   11.3181   -2.3168 C   0  0  0  0  0
   10.6625   10.0183   -1.8497 C   0  0  0  0  0
   11.9338   12.8765   -3.7242 F   0  0  0  0  0
   13.3382    8.3322   -3.7296 O   0  0  0  0  0
    0.9507    1.8234    2.1741 Cl  0  0  0  0  0
    4.3733    0.5640    7.7221 H   0  0  0  0  0
    4.7726   -1.1583    7.9499 H   0  0  0  0  0
    3.7821   -0.6650    6.5281 H   0  0  0  0  0
    5.9583   -2.3458    6.3040 H   0  0  0  0  0
    7.2509   -1.4956    5.4349 H   0  0  0  0  0
    5.5660   -1.5262    4.7442 H   0  0  0  0  0
    5.6200    1.8826    6.1009 H   0  0  0  0  0
    4.9038    0.8539    4.8124 H   0  0  0  0  0
    7.2595    0.3329    3.9804 H   0  0  0  0  0
    7.9200    1.3795    5.3109 H   0  0  0  0  0
    6.0413    2.9001    3.7812 H   0  0  0  0  0
    5.7172    4.4373    2.5384 H   0  0  0  0  0
    5.5136    6.3758    1.0332 H   0  0  0  0  0
    7.4091    7.0953   -0.3745 H   0  0  0  0  0
    9.6586    3.7887    1.2450 H   0  0  0  0  0
    9.5019    7.9689   -0.5593 H   0  0  0  0  0
   12.7811    3.2954   -2.0808 H   0  0  0  0  0
   16.6750    4.6324   -4.0077 H   0  0  0  0  0
   17.6483    2.2628   -4.7575 H   0  0  0  0  0
   15.6436    0.5243   -4.5646 H   0  0  0  0  0
   13.4072   10.8461   -4.4535 H   0  0  0  0  0
   10.1716   12.1002   -1.9476 H   0  0  0  0  0
    9.8864    9.8520   -1.1350 H   0  0  0  0  0
   14.0422    8.5347   -4.3655 H   0  0  0  0  0
    0.8625    0.4507    2.1977 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  6  1  0  0  0
  5 48  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 11 12  2  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 53  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 54  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 17 18  2  0  0  0
 17 31  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 21 22  3  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 38  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
 38 63  1  0  0  0
 39 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1171483

>  <PubChem CID>
136016485

>  <Formula>
C28H25ClFN5O4

>  <Molecular Weight>
549.987000

>  <IUPAC Name>
N-[3-cyano-4-[3-[2-(dimethylamino)ethylcarbamoyl]phenyl]-6-(4-fluoro-2-hydroxyphenyl)pyridin-2-yl]furan-2-carboxamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CCNC(=O)C1=CC=CC(=C1)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CO3)C4=C(C=C(C=C4)F)O.Cl

>  <Isomeric SMILES>
CN(C)CCNC(=O)C1=CC=CC(=C1)C2=CC(=NC(=C2C#N)NC(=O)C3=CC=CO3)C4=C(C=C(C=C4)F)O.Cl

>  <InChI Std. ID>
InChI=1S/C28H24FN5O4.ClH/c1-34(2)11-10-31-27(36)18-6-3-5-17(13-18)21-15-23(20-9-8-19(29)14-24(20)35)32-26(22(21)16-30)33-28(37)25-7-4-12-38-25;/h3-9,12-15,35H,10-11H2,1-2H3,(H,31,36)(H,32,33,37);1H

>  <InChI Key>
GQMXYVVSNDVDBX-UHFFFAOYSA-N

